Structure of PDB 8wby Chain D Binding Site BS01

Receptor Information
>8wby Chain D (length=605) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLPNPGLDARIPSLAELETIEQEEASSRPKWDNKAQYMLTCLGFCVGLGN
VWRFPYLCQSHGGGAFMIPFLILLVLEGIPLLYLEFAIGQRLRRGSLGVW
SSIHPALKGLGLASMLTSFMVGLYYNTIISWIMWYLFNSFQEPLPWSDCP
LNENQTGYVDECARSSPVDYFWYRETLNISTSISDSGSIQWWMLLCLACA
WSVLYMCTIRGIETTGKAVYITSTLPYVVLTIFLIRGLTLKGATNGIVFL
FTPNVTELAQPDTWLDAGAQVFFSFSLAFGGLISFSSYNSVHNNCEKDSV
IVSIINGFTSVYVAIVVYSVIGFRATQRYDDCFSTNILTLINGFDLPEGN
VTQENFVDMQQRCNASDPAAYAQLVFQTCDINAFLSEAVEGTGLAFIVFT
EAITKMPLSPLWSVLFFIMLFCLGLSSMFGNMEGVVVPLQDLRVIPPKWP
KEVLTGLICLGTFLIGFIFTLNSGQYWLSLLDSYAGSIPLLIIAFCEMFS
VVYVYGVDRFNKDIEFMIGHKPNIFWQVTWRVVSPLLMLIIFLFFFVVEV
SQELTYSIWDPGYEEFPKSQKISYPNWVYVVVVIVAGVPSLTIPGYAIYK
LIRNH
Ligand information
Ligand IDWM8
InChIInChI=1S/C13H18ClNO2/c1-8(2)15-12(16)7-17-11-5-9(3)13(14)10(4)6-11/h5-6,8H,7H2,1-4H3,(H,15,16)
InChIKeyTXTLOPLGMCQMHP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1Cl)C)OCC(=O)NC(C)C
CACTVS 3.385CC(C)NC(=O)COc1cc(C)c(Cl)c(C)c1
FormulaC13 H18 Cl N O2
Name2-(4-chloranyl-3,5-dimethyl-phenoxy)-~{N}-propan-2-yl-ethanamide
ChEMBL
DrugBank
ZINC
PDB chain8wby Chain D Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8wby Molecular basis of inhibition of the amino acid transporter B 0 AT1 (SLC6A19).
Resolution3.18 Å
Binding residue
(original residue number in PDB)		N54 W56 P59 L398 A399 F400 F403 F420 L424
Binding residue
(residue number reindexed from 1)		N50 W52 P55 L394 A395 F396 F399 F416 L420
Annotation score1
External links
PDB RCSB:8wby, PDBe:8wby, PDBj:8wby
PDBsum8wby
PubMed39174516
UniProtQ695T7|S6A19_HUMAN Sodium-dependent neutral amino acid transporter B(0)AT1 (Gene Name=SLC6A19)

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